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CAS Number: 90377-06-3

SMILES : COc1cc(c(cc1CC=C)OC)O

CHEM :

MOL FOR: C11 H14 O3

MOL WT : 194.23

------------------------------ EPI SUMMARY (v4.11) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 2.81

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 296.51 (Adapted Stein & Brown method)

Melting Pt (deg C): 81.22 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000233 (Modified Grain method)

VP (Pa, 25 deg C) : 0.031 (Modified Grain method)

Subcooled liquid VP: 0.0008 mm Hg (25 deg C, Mod-Grain method)

: 0.107 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 185.8

log Kow used: 2.81 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 545.37 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.84E-009 atm-m3/mole (2.88E-004 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 3.205E-007 atm-m3/mole (3.247E-002 Pa-m3/mole)

VP: 0.000233 mm Hg (source: MPBPVP)

WS: 186 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.81 (KowWin est)

Log Kaw used: -6.935 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.745

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0894

Biowin2 (Non-Linear Model) : 0.9980

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6352 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6929 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5691

Biowin6 (MITI Non-Linear Model): 0.5726

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5805

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.107 Pa (0.0008 mm Hg)

Log Koa (Koawin est ): 9.745

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 2.81E-005

Octanol/air (Koa) model: 0.00136

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00101

Mackay model : 0.00224

Octanol/air (Koa) model: 0.0984

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 229.0332 E-12 cm3/molecule-sec

Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.560 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00163 (Junge-Pankow, Mackay avg)

0.0984 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 446.4 L/kg (MCI method)

Log Koc: 2.650 (MCI method)

Koc : 572.9 L/kg (Kow method)

Log Koc: 2.758 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.522 (BCF = 33.28 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0492 days (HL = 0.08929 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.367 (BCF = 23.28)

Log BAF Arnot-Gobas method (upper trophic) = 1.367 (BAF = 23.28)

log Kow used: 2.81 (estimated)

Volatilization from Water:

Henry LC: 2.84E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.873E+005 hours (1.197E+004 days)

Half-Life from Model Lake : 3.134E+006 hours (1.306E+005 days)

Removal In Wastewater Treatment:

Total removal: 4.36 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.25 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0151 1.07 1000

Water 14.8 900 1000

Soil 84.9 1.8e+003 1000

Sediment 0.365 8.1e+003 0

Persistence Time: 1.45e+003 hr

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